Pb Doping in Silicene Nanoribbons in the Presence of an External Electric Field

Abstract

Silicene nanoribbons (SNRs) are one-dimensional materials that have been extensively studied in recent years. The SNRs studied here have hydrogen-modified edges, having 12 silicon atoms and 4 hydrogen atoms per unit cell. In the work of doping Pb in SNRs, three configurations have been studied as top configuration, valley configuration, and one-to-one configuration. Research has shown that Pb doping is responsible for the change in band gap and state density of the system. The appearance of the electric field is also the cause leading to the change in the energy band structure of the doped system. The work uses density functional theory (DFT) to study, the formation energy of the system is calculated based on this theory. The doped structures are stable after optimization.